2,2,4-trichloro-5-methoxy-cyclopent-4-ene-1,3-dione | 89284-89-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2,2,4-trichloro-5-methoxy-cyclopent-4-ene-1,3-dione
• 英文别名: 2,4,4-Trichlor-1-methoxy-cyclopentendion-(3,5)；TCMCD；2,2,4-Trichloro-5-methoxycyclopent-4-ene-1,3-dione；2,2,4-trichloro-5-methoxycyclopent-4-ene-1,3-dione
• CAS: 89284-89-9
• 化学式: C₆H₃Cl₃O₃
• 分子量: 229.447
• InChiKey: YDESWQJVWKJYAD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  丁香醛 在 sodium hypochlorite 作用下， 以 水 为溶剂， 反应 0.5h， 生成 2,2,4-trichloro-5-methoxy-cyclopent-4-ene-1,3-dione
  参考文献：
  名称：

  Molecular structure of a new chlorinated disinfection by-product in drinking water

  摘要：

  A new found chlorinated disinfection by-product (DBP) in drinking water was isolated and characterized by MS, FTIR, H-1 and C-13 NMR spectroscopy. Single crystal X-ray diffraction method was also carried out to determinate the exact structure of the compound. The crystal is 3 of monoclinic, and space group P2(1)/m with a = 7.8800(16), b = 6.7950(14), c = 8.8350(18) angstrom,beta = 115.02(3)degrees, V= 428.67(15) angstrom(3), Z= 4, De 1.778 g/cm(3), mu = 1.028 mm(-1) and F(OOO) = 228, R = 0.0510 and wR = 0.2205 for 982 unique reflections with 918 observed ones [I > 2 sigma(I)]. The results confirmed the structure of this compound. It was finally identified as 2,2,4-trichloro-5-methoxy-cyclopent-4-ene-1,3-dione (TCMCD). (c) 2005 Published by Elsevier B.V.

  DOI：

  10.1016/j.molstruc.2005.03.013

文献信息

• The Reactions of Alcohols with Highly Chlorinated Cyclopentenones
  作者：Edward D. Weil、Jerome Linder

  DOI：10.1021/jo01044a016

  日期：1963.9
• Molecular structure of a new chlorinated disinfection by-product in drinking water
  作者：Huijuan Gong、Huaqin Wang、Zhen You、Huixian Zou、Xing Shen

  DOI：10.1016/j.molstruc.2005.03.013

  日期：2005.6

  A new found chlorinated disinfection by-product (DBP) in drinking water was isolated and characterized by MS, FTIR, H-1 and C-13 NMR spectroscopy. Single crystal X-ray diffraction method was also carried out to determinate the exact structure of the compound. The crystal is 3 of monoclinic, and space group P2(1)/m with a = 7.8800(16), b = 6.7950(14), c = 8.8350(18) angstrom,beta = 115.02(3)degrees, V= 428.67(15) angstrom(3), Z= 4, De 1.778 g/cm(3), mu = 1.028 mm(-1) and F(OOO) = 228, R = 0.0510 and wR = 0.2205 for 982 unique reflections with 918 observed ones [I > 2 sigma(I)]. The results confirmed the structure of this compound. It was finally identified as 2,2,4-trichloro-5-methoxy-cyclopent-4-ene-1,3-dione (TCMCD). (c) 2005 Published by Elsevier B.V.